CID 5463971

2-ethylhexyl 12-hydroxyoctadecanoate

Structural Information

Molecular Formula
C26H52O3
SMILES
CCCCCCC(CCCCCCCCCCC(=O)OCC(CC)CCCC)O
InChI
InChI=1S/C26H52O3/c1-4-7-9-16-20-25(27)21-17-14-12-10-11-13-15-18-22-26(28)29-23-24(6-3)19-8-5-2/h24-25,27H,4-23H2,1-3H3
InChIKey
GLCFQKXOQDQJFZ-UHFFFAOYSA-N
Compound name
2-ethylhexyl 12-hydroxyoctadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

9284
Patents

412.39163 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.39891 219.3
[M+Na]+ 435.38085 217.4
[M-H]- 411.38435 214.5
[M+NH4]+ 430.42545 219.1
[M+K]+ 451.35479 213.4
[M+H-H2O]+ 395.38889 211.3
[M+HCOO]- 457.38983 223.5
[M+CH3COO]- 471.40548 230.7
[M+Na-2H]- 433.36630 211.5
[M]+ 412.39108 227.8
[M]- 412.39218 227.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe